Canonical Smiles : C1=CC(=C(C=C1C=CC2=CC(=CC(=C2)O)O)O)O
Inchi Key : CDRPUGZCRXZLFL-OWOJBTEDSA-N
IUPAC : 4-[(E)-2-(3,5-dihydroxyphenyl)ethenyl]benzene-1,2-diol
Pubchem ID : 667639
Smiles : Oc1cc(O)cc(C=Cc2ccc(O)c(O)c2)c1
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PHYSICOCHEMICAL PROPERTIES
Molecular Weight : 244.07
Volume : 250.293
Density : 0.975
nHA : 4
nHD : 4
nRot : 2
nRing : 2
Max Ring : 6
nHet: 4
fChar : 0
nRig : 13
Flexibility : 0.154
Stereo Centers : 0
TPSA : 80.92
logS : -2.099
logP: 2.683
logD7.4 : 3.103
ABSORPTION
Caco-2 Permeability : -5.135
MDCK Permeability : 0.0000132922
Pgp-inhibitor : 0.14
Pgp-substrate : 0.062
HIA : 0.013
F20% : 0.842
F30% : 0.576
DISTRIBUTION
PPB : 0.97469
VD : 0.592
BBB Penetration : 0.019
Fu : 0.0218264
METABOLISM
CYP 1A2 inhibitor : 0.917
CYP 1A2 substrate : 0.12
CYP 2C19 inhibitor : 0.055
CYP 2C19 substrate : 0.051
CYP 2C9 inhibitor : 0.354
CYP 2C9 substrate : 0.877
CYP 2D6 inhibitor : 0.271
CYP 2D6 substrate : 0.896
CYP 3A4 inhibitor : 0.772
CYP 3A4 substrate : 0.105
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MEDICINAL CHEMISTRY
QED : 0.483
SAscore : 2.291
Fsp : 0
MCE-18 : 12
NPscore : 1.035
Lipinski Rule : Accepted
Pfizer Rule : Accepted
GSK Rule : Accepted
Golden Triangle : Accepted
PAINS : 1
ALARM NMR Rule : 2
BMS Rule : 0
Chelator Rule : 1
TOXICOLOGY
hERG Blockers : 0.079
H-HT : 0.509
DILI : 0.039
AMES Toxicity : 0.217
Rat Oral Acute Toxicity : 0.625
FDAMDD : 0.741
Skin Sensitization : 0.965
Carcinogencity : 0.235
Eye Corrosion : 0.033
Eye Irritation : 0.944
Respiratory Toxicity : 0.323
Bioconcentration Factor : 0.876
IGC50 : 3.961
LC50FM : 4.443
LC50DM : 5.019
NR-AR : 0.91
NR-AR-LBD: 0.542
NR-AhR : 0.965
NR-Aromatase : 0.521
NR-ER : 0.981
NR-ER-LBD : 0.996
NR-PPAR-gamma : 0.021
SR-ARE : 0.912
SR-ATAD5 : 0.852
SR-HSE : 0.897
SR-MMP : 0.992
SR-p53 : 0.893
Acute/Aquatic Toxicity Rule : 0
Genotoxic Carcinogenicity Rule : 0
Non Genotoxic Carcinogenicity Rule : 0
Skin Sensitization Rule : 9
Non Biodegradable Rule : 1
SureChEMBL Rule : 0
FAF-Drugs4 Rule : 2
EXCRETION
CL : 17.54
t1/2 : 0.927
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